#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2007791.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2007791
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  1566
_journal_page_last  1569
_publ_section_title
;
A Linear-Chain Copper(I) Coordination Polymer with Hexakis(methylthio)benzene
;
loop_
_publ_author_name
  ' Suenaga, Yusaku '
  ' Kuroda-Sowa, Takayoshi '
  ' Munakata, Megumu '
  ' Maekawa, Masahiko '
  ' Morimoto, Hiroshi '
_chemical_formula_moiety  'C12 H18 Cu1 S6 P1 F6'
_chemical_formula_sum  'C12 H18 Cu1 F6 P1 S6'
_chemical_formula_iupac  '[Cu(C12 H18 S6)](P F6)'
_chemical_formula_weight  563.1
_symmetry_cell_setting  tetragonal
_symmetry_space_group_name_H-M  'I 4/m'
loop_
_symmetry_equiv_pos_as_xyz
  '  +x,  +y,  +z'
  '  -x,  -y,  +z'
  '  -y,  +x,  +z'
  '  +y,  -x,  +z'
  '  -x,  -y,  -z'
  '  +x,  +y,  -z'
  '  +y,  -x,  -z'
  '  -y,  +x,  -z'
  '1/2+x,  1/2+y,  1/2+z'
  '1/2-x,  1/2-y,  1/2+z'
  '1/2-y,  1/2+x,  1/2+z'
  '1/2+y,  1/2-x,  1/2+z'
  '1/2-x,  1/2-y,  1/2-z'
  '1/2+x,  1/2+y,  1/2-z'
  '1/2+y,  1/2-x,  1/2-z'
  '1/2-y,  1/2+x,  1/2-z'
_cell_length_a  10.901(2)
_cell_length_b  10.901(2)
_cell_length_c  17.403(2)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  2068.1(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  296.2
_exptl_crystal_density_diffrn  1.809
_diffrn_ambient_temperature  296.2
_refine_ls_R_factor_obs  0.0310
_refine_ls_wR_factor_obs  0.0400
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
  Cu1 0.5000 0.0000 0.2500 0.03390(10)
  Uani
  S1 0.63819(7) 0.05881(7) 0.15802(4) 0.0330(2) Uani
  S2 0.76070(10)
  0.12960(10)
  0.0000 0.0447(3) Uani
  P1 1.0000 0.0000 0.33470(10)
  0.0683(4) Uani
  F1 1.0000 0.0000 0.2432(3) 0.0776(9) Uani
  F2 0.8592(3) 0.0350(3) 0.3336(2) 0.1160(10)
  Uani
  F3 1.0000 0.0000 0.4236(3) 0.1220(10)
  Uani
  C1 0.5587(2) 0.0259(3) 0.07020(10)
  0.0265(7) Uani
  C2 0.6164(4) 0.0538(4) 0.0000 0.0290(10)
  Uani
  C3 0.7446(3) -0.0691(4) 0.1603(2) 0.0590(10)
  Uani
  C4 0.7075(6) 0.2855(6) 0.0000 0.075(2) Uani
  H1 0.7007 -0.1421 0.1601 0.0612 Uiso
  H2 0.7791 -0.0623 0.2107 0.0612 Uiso
  H3 0.8006 -0.0567 0.1199 0.0612 Uiso
  H4 0.6606 0.3071 0.0430 0.0612 Uiso
  H5 0.7847 0.3428 0.0000 0.0612 Uiso
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Cu1 0.0451(3) 0.0451 .0115(3) .0000 .0000 .0000
  S1 .0354(4) .0500(5) .0135(3) -.0057(3) -.0023(3) -.0034(3)
  S2 0.0367(6) .0726(9) .0248(5) -.0151(6) .0000 .0000
  P1 0.0810(10)
  0.0807 0.0440(10)
  0.0000 .0000 .0000
  F1 0.092(2) 0.0922 0.048(3) 0.0000 .0000 .0000
  F2 0.081(2) 0.174(3) .093(2) .021(2) .004(2) -.045(2)
  F3 0.163(4) 0.1625 0.042(3) 0.0000 .0000 .0000
  C1 0.0300(10)
  0.0380(10)
  .0120(10)
  .0000(10)
  -.0015(10) -.0010(10)
  C2 0.029(2) 0.038(2) 0.019(2) -.004(2) .0000 .0000
  C3 0.049(2) 0.094(3) .033(2) .023(2) -.009(2) -.006(2)
  C4 0.077(4) 0.070(4) 0.078(4) -0.013(3) .0000 .0000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Cu1 S1 . . 2.2897(7) yes
  Cu1 S1 . 15_555 2.2897(7) no
  Cu1 S1 . 16_545 2.2897(7) no
  Cu1 S1 . 2_655 2.2897(7) no
  S1 C1 . . 1.794(3) yes
  S1 C3 . . 1.814(4) yes
  S2 C2 . . 1.777(4) yes
  S2 C4 . . 1.796(7) yes
  P1 F1 . . 1.593(5) no
  P1 F2 . . 1.582(3) no
  P1 F2 . 3_645 1.582(3) no
  P1 F2 . 4_665 1.582(3) no
  P1 F2 . 2_755 1.582(3) no
  P1 F3 . . 1.546(6) no
  C1 C1 . 2_655 1.398(5) yes
  C1 C2 . . 1.407(3) yes
  C3 H1 . . 0.929 no
  C3 H2 . . 0.958 no
  C3 H3 . . 0.941 no
  C4 H4 . . 0.937 no
  C4 H4 . 6_555 0.937 no
  C4 H5 . . 1.048 no